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6-[(3a-Carboxy-8-formyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID fc0629e6-a9f4-42fc-af9c-d29a136c0cfa
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[(3a-carboxy-8-formyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical) CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C(=O)O
SMILES (Isomeric) CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C(=O)O
InChI InChI=1S/C36H54O10/c1-18(2)19-9-14-36(31(43)44)16-15-34(5)20(24(19)36)7-8-22-32(3)12-11-23(33(4,17-37)21(32)10-13-35(22,34)6)45-30-27(40)25(38)26(39)28(46-30)29(41)42/h17,19-28,30,38-40H,1,7-16H2,2-6H3,(H,41,42)(H,43,44)
InChI Key XBGZLLJKQODLHN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H54O10
Molecular Weight 646.80 g/mol
Exact Mass 646.37169792 g/mol
Topological Polar Surface Area (TPSA) 171.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 4.19
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[(3a-Carboxy-8-formyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8385 83.85%
Caco-2 - 0.8625 86.25%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7303 73.03%
OATP2B1 inhibitior - 0.7195 71.95%
OATP1B1 inhibitior + 0.8800 88.00%
OATP1B3 inhibitior + 0.8058 80.58%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5874 58.74%
BSEP inhibitior - 0.6376 63.76%
P-glycoprotein inhibitior + 0.7050 70.50%
P-glycoprotein substrate - 0.6780 67.80%
CYP3A4 substrate + 0.7121 71.21%
CYP2C9 substrate - 0.8138 81.38%
CYP2D6 substrate - 0.8769 87.69%
CYP3A4 inhibition - 0.7953 79.53%
CYP2C9 inhibition - 0.8697 86.97%
CYP2C19 inhibition - 0.8463 84.63%
CYP2D6 inhibition - 0.9465 94.65%
CYP1A2 inhibition - 0.6822 68.22%
CYP2C8 inhibition + 0.7340 73.40%
CYP inhibitory promiscuity - 0.9471 94.71%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6795 67.95%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9214 92.14%
Skin irritation + 0.5644 56.44%
Skin corrosion - 0.9161 91.61%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7474 74.74%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.8440 84.40%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6622 66.22%
Acute Oral Toxicity (c) IV 0.3498 34.98%
Estrogen receptor binding + 0.7017 70.17%
Androgen receptor binding + 0.7594 75.94%
Thyroid receptor binding - 0.6094 60.94%
Glucocorticoid receptor binding + 0.6960 69.60%
Aromatase binding + 0.6916 69.16%
PPAR gamma + 0.6915 69.15%
Honey bee toxicity - 0.6654 66.54%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9934 99.34%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.00% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.76% 96.38%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 87.97% 91.83%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 87.84% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.46% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 87.00% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.75% 86.33%
CHEMBL4302 P08183 P-glycoprotein 1 86.37% 92.98%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.13% 96.09%
CHEMBL2581 P07339 Cathepsin D 84.59% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.18% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.96% 89.00%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 83.93% 97.34%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.28% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 83.26% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.83% 100.00%
CHEMBL233 P35372 Mu opioid receptor 82.73% 97.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.40% 91.11%
CHEMBL5028 O14672 ADAM10 82.18% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.74% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.39% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.36% 92.86%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.36% 97.33%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.83% 82.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.79% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 80.34% 92.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 75094365
LOTUS LTS0127604
wikiData Q105324473